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Chemical ID: 4186615
Chemical ID:
4186615
Name [?]:
(2-chloro-4,5-difluoro-phenyl)-[4-(4-nitrophenyl)piperazin-1-yl]-methanone
SMILES [?]:
c1cc(ccc1N2CCN(CC2)C(=O)c3cc(c(cc3Cl)F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H14ClF2N3O3/c18-14-10-16(20)15(19)9-13(14)17(24)22-7-5-21(6-8-22)11-1-3-12(4-2-11)23(25)26/h1-4,9-10H,5-8H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,8,12,9,11,16,19,6,3,15,20,17,18,13,21,23,22,7,10,24,14,25,26/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:23.5/rA:26nCCCCCCNCCNCCCOCCCCCCClFFN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;d16;s17;d18;d15s19;s20;s18;s17;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClF2N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.38138 |
Area: | 546.341 |
Solvation: | -10.2772 |
Coulombic: | -40.3869 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.761 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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